SEQ2FUN

BioLiP

PDB CCD ID: 82O
Number of entries in BioLiP: 4
Chemical formula: C28 H39 N5 O2
InChI: InChI=1S/C28H39N5O2/c1-16(2)10-20-12-21(13-20)26-30-31-27(33(26)22-7-8-22)23-14-32(19(5)34)15-24(23)28(35)29-25-9-6-17(3)11-18(25)4/h6,9,11,16,20-24H,7-8,10,12-15H2,1-5H3,(H,29,35)/t20-,21+,23-,24-/m0/s1
InChIKey: NRAQMBSBKYAKMR-DVKRWUGUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccc(c(c1)C)NC(=O)C2CN(CC2c3nnc(n3C4CC4)C5CC(C5)CC(C)C)C(=O)C
CACTVS 3.385CC(C)C[CH]1C[CH](C1)c2nnc([CH]3CN(C[CH]3C(=O)Nc4ccc(C)cc4C)C(C)=O)n2C5CC5
CACTVS 3.385CC(C)C[C@@H]1C[C@@H](C1)c2nnc([C@H]3CN(C[C@@H]3C(=O)Nc4ccc(C)cc4C)C(C)=O)n2C5CC5
OpenEye OEToolkits 2.0.6Cc1ccc(c(c1)C)NC(=O)[C@H]2CN(C[C@@H]2c3nnc(n3C4CC4)C5CC(C5)CC(C)C)C(=O)C
Name:(3R,4R)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-1-ethanoyl-pyrrolidine-3-carboxamide
ChEMBL: CHEMBL3774855
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).